CID 499905

N-[(4-tert-butylphenyl)methyl]-4-thiomorpholino-aniline

Structural Information

Molecular Formula
C21H28N2S
SMILES
CC(C)(C)C1=CC=C(C=C1)CNC2=CC=C(C=C2)N3CCSCC3
InChI
InChI=1S/C21H28N2S/c1-21(2,3)18-6-4-17(5-7-18)16-22-19-8-10-20(11-9-19)23-12-14-24-15-13-23/h4-11,22H,12-16H2,1-3H3
InChIKey
SWZPUSBTVHTTKQ-UHFFFAOYSA-N
Compound name
N-[(4-tert-butylphenyl)methyl]-4-thiomorpholin-4-ylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.19733 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.20461 182.3
[M+Na]+ 363.18655 186.1
[M-H]- 339.19005 189.2
[M+NH4]+ 358.23115 194.4
[M+K]+ 379.16049 179.8
[M+H-H2O]+ 323.19459 172.8
[M+HCOO]- 385.19553 194.7
[M+CH3COO]- 399.21118 212.9
[M+Na-2H]- 361.17200 183.6
[M]+ 340.19678 179.2
[M]- 340.19788 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.